Publication Type

Journal Article

Publication Date (Issue Year)

2022

Journal Name

Hindawi Advances in Materials Science and Engineering

Abstract

Efficient materials with good optoelectronic properties are required for the good performance of photovoltaic devices. In this work, we present of a theoretical investigation of the structural, electronic, elastic, mechanical, and optical properties of K2CuX  ternary compounds.  computations were carried out by using the density functional theory (DFT) formalism as implemented in the quantum espresso (QE) software package. calculated lattice constants of  (K2CuAs) and 20.0041 (K2CuSb) are in agreement with the experimental results from the literature. materials under study were found to have bandgaps of 1.050 eV (K2CuAs) and 1.129 eV (K2CuSb). evalence band was majorly formed by Cu-3d, As2p, and Cu-4s states while the conduction band was majorly dominated by Cu-5p in K2CuAs, whereas in K2CuSb, the valence band was mainly formed by Cu-3d, Cu-4s, and Sb-3p states while the conduction band was majorly formed by Sb-3p and Cu-5p states.  investigated materials were found to be mechanically stable at zero pressure, ductile, and ionic.optical absorption  curves were found to cover the ultraviolet to visible (UV-Vis) regions, thus making K2CuAs and K2CuSb good UV-Vis absorbers hence their suitability for photovoltaic applications.

Keywords

First-Principle Calculations, Investigate Structural, Electronic, Elastic, Mechanical, Optical Properties of K2CuX (X=As, Sb) Ternary Compounds

Grantee Name(s)

Mwende Mbilo

Project Title

Research and Development of Photovoltaics based on Lead-Free Perovskite Solar Cell Technology

Type of Grant

Research Award

Thematic Area

Energy including Renewables

Funding Statement

This work was supported by the Partnership for Skills in Applied Sciences, Engineering and Technology (PASET) Regional Scholarship Innovation Fund (RSIF) and ISP Sweden through the KEN02 grant. RSIF is also gratefully thanked for grant number RSIF-RA-015. &e authors acknowledge the Centre for High-Performance Computing, CHPC, Cape Town, and RSA for HPC resources.

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